5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide

• ChemBase编号: 846066
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: s1c(C2N(Cc3occc3)CCC2)ccc1C(=O)Nc1nccs1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccco1)Nc1nccs1
• InChI: InChI=1S/C17H17N3O2S2/c21-16(19-17-18-7-10-23-17)15-6-5-14(24-15)13-4-1-8-20(13)11-12-3-2-9-22-12/h2-3,5-7,9-10,13H,1,4,8,11H2,(H,18,19,21)
• InChIKey: KPPPDJVXWFCVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-furylmethyl)-2-pyrrolidinyl]-N-1,3-thiazol-2-yl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.317982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6310114
• LogD (pH = 7.4): 3.2770255
• Log P: 3.6451752
• 摩尔折射率: 95.7046 cm^3
• 极化性: 35.90805 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5